Basic information
- CAS
117760-71-1- Standard SMILES
CCCC(NC(=O)C(Cc1ccccc1)Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@@H](C)CS(=O)(=O)C(C)C- InChIKey
NVRDSEWNJXFSGD-UMZFBTNNSA-N- Molecular formula
- C37H56N2O5S
- Average molar mass
- 640.9 g/mol
- Monoisotopic mass
- 640.39099406
Overview
renin inhibitor; structure given in first source
Names & identifiers
- Preferred name
- H 218-54
- IUPAC
- 2-[(2-benzyl-3-phenylpropanoyl)amino]-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-propan-2-ylsulfonylhexan-2-yl]pentanamide
- English name
- H 218-54
- Molecular formula
- C37H56N2O5S
- Molecular weight
- 640.92
Names & synonyms
117760-71-1H21854H 218-54H-218-54RefChem:1449451-Cyclohexyl-2-((dibenzylacetyl-L-norvalinyl)amino)-3-hydroxy-6-isopropylsulfonyl-5-methylhexaneDTXSID409225352-[(2-Benzyl-1-hydroxy-3-phenylpropylidene)amino]-N-[(2S,3S,5R)-1-cyclohexyl-3-hydroxy-5-methyl-6-(propane-2-sulfonyl)hexan-2-yl]pentanimidic acid2-[(2-Benzyl-1-hydroxy-3-phenylpropylidene)amino]-N-[1-cyclohexyl-3-hydroxy-5-methyl-6-(propane-2-sulfonyl)hexan-2-yl]pentanimidic acidBenzenepropanamide, N-(1-(((1-(cyclohexylmethyl)-2-hydroxy-4-methyl-5-((1-methylethyl)sulfonyl)pentyl)amino)carbonyl)butyl)-alpha-(phenylmethyl)-, (1S-(1R*(R*),2R*,4S*))-Benzenepropanamide, N-[(1S)-1-[[[(1S,2S,4R)-1-(cyclohexylmethyl)-2-hydroxy-4-methyl-5-[(1-methylethyl)sulfonyl]pentyl]amino]carbonyl]butyl]-α-(phenylmethyl)-
Database identifiers
- CAS
117760-71-1- PubChem CID
- 195232
- DTXSID
DTXSID40922535
Properties
Computed structural properties
- XLogP
- 7.9
- Topological polar surface area
- 121 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 18
- Heavy atoms
- 45
- Formal charge
- 0
- Complexity
- 942
Physicochemical properties
- Boiling point
- 864.802 · 864.802±65.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.107 · 1.107±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 14.229 · 14.229±0.20(predicted)
Chemistry & industry
Applications
DescriptionH 218-54 is a renin inhibitor.
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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